N'-hydroxy-3-(4-phenylpyrazol-1-yl)butanimidamide

C13H16N4O — CID 76948885

IUPACN'-hydroxy-3-(4-phenylpyrazol-1-yl)butanimidamide
SMILESCC(CC(N)=NO)n1cc(-c2ccccc2)cn1
InChIInChI=1S/C13H16N4O/c1-10(7-13(14)16-18)17-9-12(8-15-17)11-5-3-2-4-6-11/h2-6,8-10,18H,7H2,1H3,(H2,14,16)
InChIKeySZIUQJUXKHFNNV-UHFFFAOYSA-N
MW244.30 g/mol
LogP2.25
Rot. Bonds4

About N'-hydroxy-3-(4-phenylpyrazol-1-yl)butanimidamide

N'-hydroxy-3-(4-phenylpyrazol-1-yl)butanimidamide (PubChem CID 76948885) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is N'-hydroxy-3-(4-phenylpyrazol-1-yl)butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-(4-phenylpyrazol-1-yl)butanimidamide
PubChem CID76948885
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC NameN'-hydroxy-3-(4-phenylpyrazol-1-yl)butanimidamide
SMILESCC(CC(N)=NO)n1cc(-c2ccccc2)cn1
InChIInChI=1S/C13H16N4O/c1-10(7-13(14)16-18)17-9-12(8-15-17)11-5-3-2-4-6-11/h2-6,8-10,18H,7H2,1H3,(H2,14,16)
InChIKeySZIUQJUXKHFNNV-UHFFFAOYSA-N
XLogP2.25
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-(4-phenylpyrazol-1-yl)butanimidamide?
The IUPAC name of N'-hydroxy-3-(4-phenylpyrazol-1-yl)butanimidamide (CID 76948885) is N'-hydroxy-3-(4-phenylpyrazol-1-yl)butanimidamide.
What is the SMILES notation for N'-hydroxy-3-(4-phenylpyrazol-1-yl)butanimidamide?
The canonical SMILES for N'-hydroxy-3-(4-phenylpyrazol-1-yl)butanimidamide is CC(CC(N)=NO)n1cc(-c2ccccc2)cn1.
What is the InChIKey of N'-hydroxy-3-(4-phenylpyrazol-1-yl)butanimidamide?
The InChIKey is SZIUQJUXKHFNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-10(7-13(14)16-18)17-9-12(8-15-17)11-5-3-2-4-6-11/h2-6,8-10,18H,7H2,1H3,(H2,14,16).
What are the key properties of N'-hydroxy-3-(4-phenylpyrazol-1-yl)butanimidamide?
N'-hydroxy-3-(4-phenylpyrazol-1-yl)butanimidamide has a molecular weight of 244.30 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-(4-phenylpyrazol-1-yl)butanimidamide is sourced from PubChem (CID 76948885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).